(2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide

C22H31Cl2N3O2 — CID 93208612

IUPAC(2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide
SMILESCCCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H31Cl2N3O2/c1-3-10-25(2)22(29)20(16-6-4-5-7-16)26-11-13-27(14-12-26)21(28)17-8-9-18(23)19(24)15-17/h8-9,15-16,20H,3-7,10-14H2,1-2H3/t20-/m0/s1
InChIKeyNYWLKWARCGDUGP-FQEVSTJZSA-N
MW440.42 g/mol
LogP4.18
Rot. Bonds6

About (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide

(2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide (PubChem CID 93208612) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide
PubChem CID93208612
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC Name(2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide
SMILESCCCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H31Cl2N3O2/c1-3-10-25(2)22(29)20(16-6-4-5-7-16)26-11-13-27(14-12-26)21(28)17-8-9-18(23)19(24)15-17/h8-9,15-16,20H,3-7,10-14H2,1-2H3/t20-/m0/s1
InChIKeyNYWLKWARCGDUGP-FQEVSTJZSA-N
XLogP4.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide?
The IUPAC name of (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide (CID 93208612) is (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide.
What is the SMILES notation for (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide?
The canonical SMILES for (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide is CCCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide?
The InChIKey is NYWLKWARCGDUGP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31Cl2N3O2/c1-3-10-25(2)22(29)20(16-6-4-5-7-16)26-11-13-27(14-12-26)21(28)17-8-9-18(23)19(24)15-17/h8-9,15-16,20H,3-7,10-14H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide?
(2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide has a molecular weight of 440.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide is sourced from PubChem (CID 93208612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).